(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)heptanoic acid

C31H33N5O4 — CID 67267807

About (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)heptanoic acid

(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)heptanoic acid (PubChem CID 67267807) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)heptanoic acid.

Molecular Properties

• Compound Name: (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)heptanoic acid
• PubChem CID: 67267807
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)heptanoic acid
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)O)c3nc(-c4ccc5ccccc5c4)n[nH]3)c2c1
• InChI: InChI=1S/C31H33N5O4/c1-19-24(25-17-23(40-2)14-15-26(25)32-19)18-28(37)33-27(10-4-3-5-11-29(38)39)31-34-30(35-36-31)22-13-12-20-8-6-7-9-21(20)16-22/h6-9,12-17,27,32H,3-5,10-11,18H2,1-2H3,(H,33,37)(H,38,39)(H,34,35,36)/t27-/m0/s1
• InChIKey: WZAKQMBRHLUNIY-MHZLTWQESA-N
• XLogP: 5.86
• TPSA: 132.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)heptanoic acid?

The IUPAC name of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)heptanoic acid (CID 67267807) is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)heptanoic acid.

What is the SMILES notation for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)heptanoic acid?

The canonical SMILES for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)heptanoic acid is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)O)c3nc(-c4ccc5ccccc5c4)n[nH]3)c2c1.

What is the InChIKey of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)heptanoic acid?

The InChIKey is WZAKQMBRHLUNIY-MHZLTWQESA-N. The full InChI is InChI=1S/C31H33N5O4/c1-19-24(25-17-23(40-2)14-15-26(25)32-19)18-28(37)33-27(10-4-3-5-11-29(38)39)31-34-30(35-36-31)22-13-12-20-8-6-7-9-21(20)16-22/h6-9,12-17,27,32H,3-5,10-11,18H2,1-2H3,(H,33,37)(H,38,39)(H,34,35,36)/t27-/m0/s1.

What are the key properties of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)heptanoic acid?

(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)heptanoic acid has a molecular weight of 539.64 g/mol, XLogP of 5.86, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)heptanoic acid is sourced from PubChem (CID 67267807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).